Isopropyl cyanide C4H7N structure – Flashcards
Flashcard maker : Marie Florence
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C4H7N |
| Average mass | 69.105 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 103.5±8.0 °C at 760 mmHg |
| Flash Point | 3.9±0.0 °C |
| Molar Refractivity | 20.5±0.3 cm3 |
| Polarizability | 8.1±0.5 10-24cm3 |
| Surface Tension | 24.7±3.0 dyne/cm |
| Molar Volume | 88.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 103.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 32.1±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.4±0.0 kJ/mol |
| Flash Point: | 3.9±0.0 °C |
| Index of Refraction: | 1.380 |
| Molar Refractivity: | 20.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.43 |
| ACD/LogD (pH 5.5): | 0.59 |
| ACD/BCF (pH 5.5): | 1.66 |
| ACD/KOC (pH 5.5): | 50.13 |
| ACD/LogD (pH 7.4): | 0.59 |
| ACD/BCF (pH 7.4): | 1.66 |
| ACD/KOC (pH 7.4): | 50.13 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 8.1±0.5 10-24cm3 |
| Surface Tension: | 24.7±3.0 dyne/cm |
| Molar Volume: | 88.3±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.76 Log Kow (Exper. database match) = 0.46 Exper. Ref: Tanii,H & Hashimoto,K (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 105.98 (Adapted Stein & Brown method) Melting Pt (deg C): -70.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 31.7 (Mean VP of Antoine & Grain methods) MP (exp database): -71.5 deg C BP (exp database): 103.9 deg C VP (exp database): 3.27E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.983e+004 log Kow used: 0.46 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52970 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.663E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (exp database) Log Kaw used: -2.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.118 Log Koa (experimental database): 2.870 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0216 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9641 (weeks ) Biowin4 (Primary Survey Model) : 3.6828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5284 Biowin6 (MITI Non-Linear Model): 0.6690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5111 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.36E+003 Pa (32.7 mm Hg) Log Koa (Exp database): 2.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E-010 Octanol/air (Koa) model: 1.82E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.49E-008 Mackay model : 5.5E-008 Octanol/air (Koa) model: 1.46E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7032 E-12 cm3/molecule-sec Half-Life = 15.211 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.99E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.83 Log Koc: 1.108 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.46 (expkow database) Volatilization from Water: Henry LC: 5.38E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.895 hours Half-Life from Model Lake : 177.7 hours (7.402 days) Removal In Wastewater Treatment: Total removal: 4.61 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.72 percent Total to Air: 2.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.2 365 1000 Water 43.5 360 1000 Soil 43.1 720 1000 Sediment 0.0818 3.24e+003 0 Persistence Time: 306 hr
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